├── AIMLinker.png ├── AIMLinker ├── AIMLinker-env.yml ├── data_augmentation.py ├── main.py ├── model.py ├── postprocess.py ├── prepare_data.py ├── unfavorible_substructure.smi └── utils.py ├── Data Preparation └── dBET6 fragments.mol ├── Docking Validation ├── input │ ├── docking ligands.smi │ └── docking protein.pdb └── output │ └── top 10 docking compounds.sdf ├── Model └── dataset.smi ├── Postprocess ├── postprocess.py └── unfavorible_substructure.smi ├── README.md └── figures smiles.txt /AIMLinker.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AnHorn/AIMLinker/HEAD/AIMLinker.png -------------------------------------------------------------------------------- /AIMLinker/AIMLinker-env.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/AnHorn/AIMLinker/HEAD/AIMLinker/AIMLinker-env.yml 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